[gmx-users] convert xtc to ASCII file
jalemkul at vt.edu
Wed Mar 23 19:19:38 CET 2016
On 3/23/16 2:15 PM, Athina Meletiou wrote:
> Hello all,
> I've been wondering if there is a way to convert a Gromacs xtc trajectory to a plain text file. I've tried Openbabel as it appears to be possible but unfortunately it crashes without a warning. Is there maybe a Gromacs tool that can do the conversion?
> Also, as I'm interested in writing only the carbon atoms and not the hydrogens, I've looked at trjconv to see if I could at least do the selection of atoms using that, as it's specified in trjconv's manual that it can select a subset of atoms. However I've been looking at how to do that but I can't find it in the help menu of the program, so I was wondering if it's not as straightforward as just selecting a subset of atoms through trjconv and maybe it can olny be done after writing a suitable index file?
Yes, this is exactly the function of an index file. trjconv can output the .xtc
contents in, e.g. a multi-frame PDB file by choosing that as the output type.
> Any hints would be greatly appreciated :)
> Thank you all very much in advance.
> Best regards,
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